N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]pyridine-2-carboxamide

• ChemBase ID: 549652
• Molecular Formular: C17H21N5O2S
• Molecular Mass: 359.44594
• Monoisotopic Mass: 359.14159594
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2ncccc2)C1)Cc1nccs1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1nccs1)NC(=O)c1ccccn1
• InChI: InChI=1S/C17H21N5O2S/c1-2-18-17(24)14-9-12(10-22(14)11-15-20-7-8-25-15)21-16(23)13-5-3-4-6-19-13/h3-8,12,14H,2,9-11H2,1H3,(H,18,24)(H,21,23)/t12-,14-/m0/s1
• InChIKey: JFGNKMUXOHABLS-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]pyridine-2-carboxamide
• IUPAC Traditional name: N-[(3S,5S)-5-(ethylcarbamoyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]pyridine-2-carboxamide
• Synonyms: N-[(3S,5S)-5-[(ethylamino)carbonyl]-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]pyridine-2-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.345627
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.021694167
• LogD (pH = 7.4): 0.10069332
• Log P: 0.10249981
• Molar Refractivity: 94.5353 cm^3
• Polarizability: 36.427345 Å^3
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.37
• LOG S: -2.14
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 6